Molecule

ID:41431

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄BrNO₄S
Molecular Mass
348.21286
Exact Mass
346.98269093
Charge
0
InChI
InChI=1S/C12H14BrNO4S/c13-10-1-3-11(4-2-10)19(17,18)14-7-5-9(6-8-14)12(15)16/h1-4,9H,5-8H2,(H,15,16)
InChIKey
VMVQMTHMVVRANM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)Br
Isomeric Smiles
S(=O)(=O)(N1CCC(C(=O)O)CC1)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
3.4290347
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.19129224
LogD (pH = 7.4)
-1.5268997
Log P
1.868492
Molar Refractivity
74.014
Polarizability
29.438774
Polar Surface Area
74.68
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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